4-O-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl] 1-O-methyl butanedioate

C25H28N2O6 — CID 91753881

IUPAC4-O-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl] 1-O-methyl butanedioate
SMILESCCCCC1(COC(=O)CCC(=O)OC)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIInChI=1S/C25H28N2O6/c1-3-4-17-25(18-33-22(29)16-15-21(28)32-2)23(30)26(19-11-7-5-8-12-19)27(24(25)31)20-13-9-6-10-14-20/h5-14H,3-4,15-18H2,1-2H3
InChIKeyBJBCBIVLODJUGN-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.65
Rot. Bonds10

About 4-O-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl] 1-O-methyl butanedioate

4-O-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl] 1-O-methyl butanedioate (PubChem CID 91753881) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is 4-O-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl] 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl] 1-O-methyl butanedioate
PubChem CID91753881
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name4-O-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl] 1-O-methyl butanedioate
SMILESCCCCC1(COC(=O)CCC(=O)OC)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIInChI=1S/C25H28N2O6/c1-3-4-17-25(18-33-22(29)16-15-21(28)32-2)23(30)26(19-11-7-5-8-12-19)27(24(25)31)20-13-9-6-10-14-20/h5-14H,3-4,15-18H2,1-2H3
InChIKeyBJBCBIVLODJUGN-UHFFFAOYSA-N
XLogP3.65
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl] 1-O-methyl butanedioate?
The IUPAC name of 4-O-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl] 1-O-methyl butanedioate (CID 91753881) is 4-O-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl] 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl] 1-O-methyl butanedioate?
The canonical SMILES for 4-O-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl] 1-O-methyl butanedioate is CCCCC1(COC(=O)CCC(=O)OC)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O.
What is the InChIKey of 4-O-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl] 1-O-methyl butanedioate?
The InChIKey is BJBCBIVLODJUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-3-4-17-25(18-33-22(29)16-15-21(28)32-2)23(30)26(19-11-7-5-8-12-19)27(24(25)31)20-13-9-6-10-14-20/h5-14H,3-4,15-18H2,1-2H3.
What are the key properties of 4-O-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl] 1-O-methyl butanedioate?
4-O-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl] 1-O-methyl butanedioate has a molecular weight of 452.51 g/mol, XLogP of 3.65, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl] 1-O-methyl butanedioate is sourced from PubChem (CID 91753881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).